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CAS 3529-57-5 2,1,3-BENZOTHIADIAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 3529-57-5

2,1,3-BENZOTHIADIAZOLE-4-CARBOXYLIC ACID

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250922 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250311 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250920 5g In stock Tianjin Inquiry
  • Product code: SSC-142262
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 3529-57-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

3529-57-5 / 2,1,3-benzothiadiazole-4-carboxylic acid

Standard CAS: 3529-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3529-57-5
Multi CAS
No
Molecular Formula
C7H4N2O2S
Molecular Weight
180.190000
Exact Mass
179.999349
InChI
InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3H,(H,10,11)
InChIKey
ZGDGZMOKXTUMEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.37
TPSA
63.08

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.3
Consensus LogP
1.3
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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